3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide

C20H17ClN4O2S2 — CID 983877

IUPAC3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCSc2nnc3scc(-c4ccc(Cl)cc4)n23)cc1
InChIInChI=1S/C20H17ClN4O2S2/c1-27-16-8-6-15(7-9-16)22-18(26)10-11-28-19-23-24-20-25(19)17(12-29-20)13-2-4-14(21)5-3-13/h2-9,12H,10-11H2,1H3,(H,22,26)
InChIKeyVYDSZDNKWHADOH-UHFFFAOYSA-N
MW444.97 g/mol
LogP5.24
Rot. Bonds7

About 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide

3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide (PubChem CID 983877) has the molecular formula C20H17ClN4O2S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
PubChem CID983877
Molecular FormulaC20H17ClN4O2S2
Molecular Weight444.97 g/mol
Exact Mass444.05
IUPAC Name3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCSc2nnc3scc(-c4ccc(Cl)cc4)n23)cc1
InChIInChI=1S/C20H17ClN4O2S2/c1-27-16-8-6-15(7-9-16)22-18(26)10-11-28-19-23-24-20-25(19)17(12-29-20)13-2-4-14(21)5-3-13/h2-9,12H,10-11H2,1H3,(H,22,26)
InChIKeyVYDSZDNKWHADOH-UHFFFAOYSA-N
XLogP5.24
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.97
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide (CID 983877) is 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCSc2nnc3scc(-c4ccc(Cl)cc4)n23)cc1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is VYDSZDNKWHADOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S2/c1-27-16-8-6-15(7-9-16)22-18(26)10-11-28-19-23-24-20-25(19)17(12-29-20)13-2-4-14(21)5-3-13/h2-9,12H,10-11H2,1H3,(H,22,26).
What are the key properties of 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?
3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 444.97 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 983877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).